benzylN-[3-(4-carbamimidoylphenyl)-1-diphenoxyphosphoryl-propyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI002657
Name
benzylN-[3-(4-carbamimidoylphenyl)-1-diphenoxyphosphoryl-propyl]carbamate
Molecular Formula
C30H30N3O5P
Molecular Weight
543.19 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzylN-[3-(4-carbamimidoylphenyl)-1-diphenoxyphosphoryl-propyl]carbamate
InChI
InChI=1S/C30H30N3O5P/c31-29(32)25-19-16-23(17-20-25)18-21-28(33-30(34)36-22-24-10-4-1-5-11-24)39(35,37-26-12-6-2-7-13-26)38-27-14-8-3-9-15-27/h1-17,19-20,28H,18,21-22H2,(H3,31,32)(H,33,34)
InChI Key
MWBNFSUYTZMPST-UHFFFAOYSA-N
Canonical SMILES
N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

543.19 g/mol

Computed by RDKit

logP

3.82

Computed by ALOGPS

logS

-5.77

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

123.73 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.